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Molecule
1-Ethyl-4-Iodobenzene
CAS: 25309-64-2 · C8H9I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25309-64-2
- Molecular Formula
- C8H9I
- Molecular Mass
- 232.06 g/mol
Identifiers
CAS Registry Number
25309-64-2
SMILES
CCc1ccc(I)cc1
InChI Key
OOLSRHZMXAYDFB-UHFFFAOYSA-N
InChI
InChI=1S/C8H9I/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3
Names and Synonyms
- 1-Ethyl-4-Iodobenzene Systematic Name
- Benzene, 1-ethyl-4-iodo- Synonym
- 1-Ethyl-4-iodobenzene Synonym
- p-Ethyliodobenzene Synonym
- p-Iodoethylbenzene Synonym
- 4-Ethylphenyl iodide Synonym
- 4-Ethyliodobenzene Synonym
- 4-Iodo-1-ethylbenzene Synonym
- 4-Ethyl-1-iodobenzene Synonym
- 1-Iodo-4-ethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.06 g/mol | CAS Common Chemistry |
| 232.064 g/mol | RDKit | |
| Density | 1.61 g/cm³ | CAS Common Chemistry |
| 1.6095 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Boiling Point | 230 °C | CAS Common Chemistry |
| Canonical SMILES | IC1=CC=C(C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9I/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OOLSRHZMXAYDFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -11 °C | CAS Common Chemistry |
| Name | 1-Ethyl-4-iodobenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.853600000000001 | RDKit |
| 2.8536 | RDKit | |
| 2.98 | chempirical lib | |
| Molar Refractivity | 48.53700000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 231.974898288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 232.06 g/mol; density = 1.610 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9I.
